8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

C33H28FNO2S — CID 10118879

IUPAC8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-
InChIKeyABKZFSZUUDTTAY-DXJNIWACSA-N
MW521.66 g/mol
LogP8.16
Rot. Bonds6

About 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 10118879) has the molecular formula C33H28FNO2S and a molecular weight of 521.66 g/mol. Its IUPAC name is 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
PubChem CID10118879
Molecular FormulaC33H28FNO2S
Molecular Weight521.66 g/mol
Exact Mass521.18
IUPAC Name8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-
InChIKeyABKZFSZUUDTTAY-DXJNIWACSA-N
XLogP8.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]-1,3-thiazol-5-yl]propan-2-ol
CID 10231581
2-[(Z)-1-(4-methylsulfonylphenyl)-2-[3-(3-propan-2-ylnaphthalen-1-yl)phenyl]ethenyl]-1,3-thiazole
CID 59906619
8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
CID 22350091
ethyl (Z)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoate;8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;8-[3-[(Z)-2-(1-oxidopyridin-1-ium-4-yl)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]-6-propan-2-ylquinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-yl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]quinoline
CID 159288376
2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
CID 67565073
3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 142166928
N-(4-methylsulfonylphenyl)-N-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]propane-2-sulfonamide
CID 10152792
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
CID 68882310
(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
CID 22083673
(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 69330253
(E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 22083654
2-methyl-2-[8-[3-[(E)-3-methylsulfonyl-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]propanenitrile
CID 59896981

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (CID 10118879) is 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(/C=C(/c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is ABKZFSZUUDTTAY-DXJNIWACSA-N. The full InChI is InChI=1S/C33H28FNO2S/c1-22(2)28-20-27-8-5-17-35-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(34)14-10-24)25-11-15-30(16-12-25)38(3,36)37/h4-22H,1-3H3/b31-19-.
What are the key properties of 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 521.66 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10118879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).